CID 1391281

477329-96-7

Structural Information

Molecular Formula
C22H14ClF2N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC(=C(C=C3)F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H14ClF2N3O2S/c23-13-5-8-15(9-6-13)28-21(30)16-3-1-2-4-19(16)27-22(28)31-12-20(29)26-14-7-10-17(24)18(25)11-14/h1-11H,12H2,(H,26,29)
InChIKey
TVFYVAIAGVMNTB-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.04633 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.05361 201.9
[M+Na]+ 480.03555 213.0
[M-H]- 456.03905 207.6
[M+NH4]+ 475.08015 210.0
[M+K]+ 496.00949 203.4
[M+H-H2O]+ 440.04359 189.9
[M+HCOO]- 502.04453 210.8
[M+CH3COO]- 516.06018 210.4
[M+Na-2H]- 478.02100 202.9
[M]+ 457.04578 205.9
[M]- 457.04688 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.